ACCESSION: MSBNK-RIKEN-PR303830
RECORD_TITLE: Saikosaponin a; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Saikosaponin a
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H68O13
CH$EXACT_MASS: 780.993
CH$SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1
CH$LINK: INCHIKEY
KYWSCMDFVARMPN-MSSMMRRTSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.1571
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 781.4732687
PK$SPLASH: splash10-0a4r-0110901100-66e98da5355bd48f622e
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
75.04316 14.0 14
75.0475 14.0 14
85.02737 19.0 19
97.02143 16.0 16
121.10744 14.0 14
123.11102 12.0 12
127.04269 14.0 14
128.93628 12.0 12
129.058 18.0 18
131.06746 18.0 18
133.09142 12.0 12
145.05066 34.0 34
147.06699 26.0 26
149.12883 13.0 13
164.15497 12.0 12
164.92711 24.0 24
169.11304 17.0 17
177.13095 14.0 14
177.16754 39.0 39
187.15472 12.0 12
188.14699 15.0 15
191.0797 20.0 20
192.18144 20.0 20
193.16031 29.0 29
195.13287 14.0 14
202.16389 12.0 12
204.17657 14.0 14
205.15907 29.0 29
207.1732 16.0 16
211.15929 14.0 14
215.15968 17.0 17
215.18069 39.0 39
215.18686 15.0 15
225.16968 15.0 15
233.19391 18.0 18
241.19513 51.0 51
251.17267 12.0 12
251.19777 19.0 19
253.19466 31.0 31
255.07634 12.0 12
255.21341 14.0 14
255.22314 17.0 17
267.20886 53.0 53
273.09399 21.0 21
279.20636 14.0 14
284.22626 14.0 14
291.09262 14.0 14
297.22388 14.0 14
307.24265 18.0 18
311.28433 18.0 18
312.19028 13.0 13
313.25882 20.0 20
320.23276 17.0 17
321.2811 14.0 14
322.14261 15.0 15
349.27481 16.0 16
349.28836 13.0 13
361.2977 14.0 14
362.30115 13.0 13
377.26996 14.0 14
379.30374 12.0 12
380.3009 12.0 12
385.7355 15.0 15
389.31134 13.0 13
389.32416 18.0 18
390.32224 14.0 14
392.34241 14.0 14
401.3183 20.0 20
401.34094 29.0 29
407.33362 121.0 121
407.35376 19.0 19
408.33856 42.0 42
408.91751 14.0 14
411.32101 14.0 14
411.34695 19.0 19
419.32925 188.0 188
419.34811 40.0 40
420.33307 96.0 96
421.35263 15.0 15
421.40836 16.0 16
434.47357 14.0 14
437.34335 755.0 754
438.34137 211.0 211
438.36838 26.0 26
439.29605 14.0 14
455.20602 17.0 17
455.31271 14.0 14
455.35211 1000.0 999
456.35938 234.0 234
457.34775 41.0 41
458.38437 15.0 15
473.36295 36.0 36
474.35571 14.0 14
474.36771 38.0 38
483.3175 12.0 12
525.90851 17.0 17
538.44708 16.0 16
584.40326 14.0 14
584.42529 14.0 14
601.41272 26.0 26
619.41913 192.0 192
619.44684 83.0 83
620.41949 27.0 27
620.44727 13.0 13
635.42401 28.0 28
635.45972 41.0 41
636.41925 14.0 14
701.45538 14.0 14
745.43774 14.0 14
745.45502 12.0 12
763.4447 15.0 15
763.46429 16.0 16
764.46851 15.0 15
781.31897 26.0 26
781.47467 471.0 471
//
